(4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

C21H17F4N3O — CID 141260766

IUPAC(4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCC[C@H](c2cc(-c3c(F)cc(F)cc3F)n[nH]2)C1
InChIInChI=1S/C21H17F4N3O/c22-14-5-3-12(4-6-14)21(29)28-7-1-2-13(11-28)18-10-19(27-26-18)20-16(24)8-15(23)9-17(20)25/h3-6,8-10,13H,1-2,7,11H2,(H,26,27)/t13-/m0/s1
InChIKeyCYXSEQLQHMXGRZ-ZDUSSCGKSA-N
MW403.38 g/mol
LogP4.65
Rot. Bonds3

About (4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

(4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (PubChem CID 141260766) has the molecular formula C21H17F4N3O and a molecular weight of 403.38 g/mol. Its IUPAC name is (4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
PubChem CID141260766
Molecular FormulaC21H17F4N3O
Molecular Weight403.38 g/mol
Exact Mass403.13
IUPAC Name(4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCC[C@H](c2cc(-c3c(F)cc(F)cc3F)n[nH]2)C1
InChIInChI=1S/C21H17F4N3O/c22-14-5-3-12(4-6-14)21(29)28-7-1-2-13(11-28)18-10-19(27-26-18)20-16(24)8-15(23)9-17(20)25/h3-6,8-10,13H,1-2,7,11H2,(H,26,27)/t13-/m0/s1
InChIKeyCYXSEQLQHMXGRZ-ZDUSSCGKSA-N
XLogP4.65
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
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(4-fluorophenyl)-[(3S)-3-(3-phenylsulfanyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
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(4-fluorophenyl)-[(3R)-3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
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[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(furan-3-yl)methanone
CID 53185294
(4-fluorophenyl)-[3-[3-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 59556423
(3,4-difluorophenyl)-[3-[3-(1H-imidazol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 141269035
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
(4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 141288566
[3-(5-chloro-1H-indol-2-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 113088826
[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 95107364
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (CID 141260766) is (4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCC[C@H](c2cc(-c3c(F)cc(F)cc3F)n[nH]2)C1.
What is the InChIKey of (4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is CYXSEQLQHMXGRZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17F4N3O/c22-14-5-3-12(4-6-14)21(29)28-7-1-2-13(11-28)18-10-19(27-26-18)20-16(24)8-15(23)9-17(20)25/h3-6,8-10,13H,1-2,7,11H2,(H,26,27)/t13-/m0/s1.
What are the key properties of (4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
(4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 403.38 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 141260766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).